Marvin  08070818462D          

  8  8  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  2  0  0  0  0
  8  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  2  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <ID>
CHEBI:28078

> <NAME>
4-chlorophenol

> <DEFINITION>
A monochlorophenol substituted at the pare position by a chlorine atom.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20340; CHEBI:1807

> <SYNONYM>
Parachlorophenol; p-chlorophenol; p-Chlorophenol; 4-chlorophenol; 4-Chlorophenol

> <IUPAC_NAME>
4-chlorophenol

> <FORMULA>
C6H5ClO

> <MASS>
128.55600

> <MONOISOTOPIC_MASS>
128.00289

> <CHARGE>
0

> <SMILES>
Oc1ccc(Cl)cc1

> <INCHI>
InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H

> <INCHIKEY>
WXNZTHHGJRFXKQ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
507004

> <CAS_REGISTRY_NUMBER>
106-48-9

> <GMELIN_REGISTRY_NUMBER>
2902

> <REAXYS_REGISTRY_NUMBER>
507004

> <CHEMIDPLUS>
106-48-9

> <KEGG_COMPOUND_ACCESSION>
C02124

> <KEGG_DRUG_ACCESSION>
D00149

> <LINCS_ACCESSION>
LSM-2913

> <METACYC_ACCESSION>
CPD-10870

> <NIST_CHEMISTRY_WEBBOOK>
106-48-9

> <PDBECHEM_ACCESSION>
4CH

> <PUBMED_CITATION>
10848923; 24279624; 24390833; 24473310; 24583212; 24725749; 24762698; 24794625; 24926596

$$$$